Molecular Details
DICL_CP_0337356
- (3S,4aR,6S,8aR)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0337356
PubChem CID
Molecular Formula
C13H20N4O4S Molecular Weight
328.394 g/mol
Synonyms/Alias
[CHEMBL423498; LY 302679]
InChI Key
UYHYXLFGDIEBJX-MMWGEVLESA-N
InChI
InChI=1S/C13H20N4O4S/c18-12(19)11-4-10-3-8(1-2-9(10)5-14-11)6-22(20,21)13-15-7-16-17-13/h7-11,14H,1-...
IUPAC Name
(3S,4aR,6S,8aR)-6-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 24 0 0 0 0 0 0 0 0999 V2000
0.6788 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 -1...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit kainate 5
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 3410 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
−70 mV mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
4
logP
0.0574
Complexity
76.8
TPSA (Ų)
125.04
H-Bond Donors
3
H-Bond Acceptors
6
Ring Count
3